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CHEMBRIDGE-ZINC04996833

 MMsINC code: MMs00824124
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1cc(cc(OC)c1)CNCCc1cc(OC)ccc1
InChI:   InChI=1/C18H23NO3/c1-20-16-6-4-5-14(9-16)7-8-19-13-15-10-17(21-2)12-18(11-15)22-3/h4-6,9-12,19H,7-8,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.10589  SlogP: 3.31107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226585  Sterimol/B1: 2.99883  Sterimol/B2: 3.35197  Sterimol/B3: 3.52931
  Sterimol/B4: 6.04559  Sterimol/L: 18.3968 
 
 Surface and Volume Properties
  Accessible surface: 616.156  Positive charged surface: 472.378  Negative charged surface: 143.779  Volume: 310.75
  Hydrophobic surface: 562.165  Hydrophilic surface: 53.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00824125
CHEMBRIDGE-ZINC04996833